TL
Timothy J. Lee
astro-ph.GAphysics.chem-phastro-ph.SRExtraterrestrial Environmentastro-ph.EPastro-ph.IMCoupled cluster theoryEvolution, ChemicalExobiologyIce
On Valency
published · living versionsW_xnftynam·v1 · currentpublished
ExoMol molecular line lists - XIV: The rotation-vibration spectrum of hot SO
with Daniel S. Underwood, Jonathan Tennyson, Sergei N. Yurchenko, Xinchuan Huang +3
1 version
Preprints & journals
101 papers in the corpus · 1999–2025Gas and Aqueous Phase Computations on the Keto-Enol Tautomerization of Pyruvic and Zymonic Acids: Implications for Prebiotic Enol Phosphates.40762600 · Bera, Partha P, Wilson, Michael A, Pohorille, Andrew et al.2025 · 2 citationsThe journal of physical chemistry. A. 2025;129(32):7287-7295
Deconvolution of Human Urine across the Transcriptome and Metabolome.39383112 · Vorperian, Sevahn K, DeFelice, Brian C, Buonomo, Joseph A et al.2024 · 13 citationsClinical chemistry. 2024;70(11):1344-1354
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band.34720707 · Mackie, Cameron J, Candian, Alessandra, Lee, Timothy J et al.2024 · 22 citationsTheoretical chemistry accounts. 2021;140(9):124
PDRs4All II: JWST's NIR and MIR imaging view of the Orion Nebula2308.16732v2 · Emilie Habart, Els Peeters, Olivier Bern'e et al.2023 · 48 citationsA&A 685, A73 (2024)
PDRs4All IV. An embarrassment of riches: Aromatic infrared bands in the Orion Bar2308.16733v2 · Ryan Chown, Ameek Sidhu, Els Peeters et al.2023 · 122 citationsA&A 685, A75 (2024)
PDRs4All III: JWST's NIR spectroscopic view of the Orion Bar2310.08720v1 · Els Peeters, Emilie Habart, Olivier Berne et al.2023 · 3 citationsA&A 685, A74 (2024)
A far-ultraviolet-driven photoevaporation flow observed in a protoplanetary disk2403.00160v1 · Olivier Bern'e, Emilie Habart, Els Peeters et al.2024 · 42 citationsScience, 383, 6686, 2024
A far-ultraviolet-driven photoevaporation flow observed in a protoplanetary disk.38422128 · Berné, Olivier, Habart, Emilie, Peeters, Els et al.2024 · 42 citationsScience (New York, N.Y.). 2024;383(6686):988-992
Energy Landscape and Structural and Spectroscopic Characterization of Diazirine and Its Cyclic Isomers.35853204 · Bera, Partha P, Noneman, Kendra K, Lee, Timothy J2024 · 7 citationsThe journal of physical chemistry. A. 2022
JWST: Deuterated PAHs, PAH-nitriles, and PAH Overtone and Combination Bands I: Program Description and First Look2310.05774v1 · C. Boersma, L. J. Allamandola, V. J. Esposito et al.2023 · 48 citationsarXiv
Rotational spectroscopic characterisation of the [D2,C,S] system: an update from the laboratory and theory2311.09063v1 · Natalia Inostroza-Pino, Valerio Lattanzi, C. Zachary Palmer et al.2023 · 4 citationsarXiv
Multiomics characterization of cell type repertoires for urine liquid biopsies10.1101/2023.10.20.563226v1 · Vorperian, S. K., DeFelice, B. C., Buonomo, J. A. et al.2023 · 0 citationsbioRxiv
Size distribution of polycyclic aromatic hydrocarbons in space: an old new light on the 11.2/3.3 μm intensity ratio.37294543 · Lemmens, Alexander K, Mackie, Cameron J, Candian, Alessandra et al.2023 · 17 citationsFaraday discussions. 2023;245(0):380-390
Cavity Ring-Down Spectroscopy of Anthracene, 9-Methylanthracene, and 2-Methylanthracene in Supersonic Expansion.36893328 · Bejaoui, Salma, Bera, Partha P, Salama, Farid et al.2023 · 6 citationsThe journal of physical chemistry. A. 2023;127(12):2717-2730
The mid-infrared molecular inventory towards Orion IRc22211.15707v1 · Sarah Nickerson, Naseem Rangwala, Sean W. J. Colgan et al.2022 · 18 citationsarXiv
Ames-2021 CO2 Dipole Moment Surface and IR Line Lists: Toward 0.1% Uncertainty for CO2 IR Intensities.36007245 · Huang, Xinchuan, Schwenke, David W, Freedman, Richard S et al.2022 · 41 citationsThe journal of physical chemistry. A. 2022;126(35):5940-5964
PDRs4All: A JWST Early Release Science Program on radiative feedback from massive stars2201.05112v1 · Olivier Bern'e, 'Emilie Habart, Els Peeters et al.2022 · 88 citationsarXiv
Anharmonicity and the IR Emission Spectrum of Neutral Interstellar PAH Molecules.35544706 · Mackie, Cameron J, Candian, Alessandra, Lee, Timothy J et al.2022 · 60 citationsThe journal of physical chemistry. A. 2022;126(20):3198-3209
Fundamental Vibrational Frequencies and Spectroscopic Constants of Substituted Cyclopropenylidene (c-C3HX, X = F, Cl, CN).34609881 · Westbrook, Brent R, Patel, Dev J, Dallas, Jax D et al.2021 · 12 citationsThe journal of physical chemistry. A. 2021;125(40):8860-8868
The Production and Potential Detection of Hexamethylenetetramine-Methanol in Space.32105506 · Materese, Christopher K, Nuevo, Michel, Sandford, Scott A et al.2021 · 23 citationsAstrobiology. 2020;20(5):601-616
Prebiotic Astrochemistry and the Formation of Molecules of Astrobiological Interest in Interstellar Clouds and Protostellar Disks.32227889 · Sandford, Scott A, Nuevo, Michel, Bera, Partha P et al.2021 · 230 citationsChemical reviews. 2020;120(11):4616-4659
What It Takes to Compute Highly Accurate Rovibrational Line Lists for Use in Astrochemistry.33621060 · Huang, Xinchuan, Schwenke, David W, Lee, Timothy J2021 · 27 citationsAccounts of chemical research. 2021;54(6):1311-1321
Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies.33293226 · Gardner, Mason B, Westbrook, Brent R, Fortenberry, Ryan C et al.2021 · 76 citationsSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2021;248:119184
The unsolved issue with out-of-plane bending frequencies for CC multiply bonded systems.33293227 · Lee, Timothy J, Fortenberry, Ryan C2021 · 18 citationsSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2021;248:119148
Identifying Molecular Structural Aromaticity for Hydrocarbon Classification.31458241 · Fortenberry, Ryan C, Novak, Carlie M, Lee, Timothy J et al.2020 · 30 citationsACS omega. 2018;3(11):16035-16039
Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules.32895691 · Stein, Tamar, Bera, Partha P, Lee, Timothy J et al.2020 · 16 citationsPhysical chemistry chemical physics : PCCP. 2020;22(36):20337-20348
Overcoming the out-of-plane bending issue in an aromatic hydrocarbon: the anharmonic vibrational frequencies of c-(CH)C3H2.32478782 · Westbrook, Brent R, Del Rio, Weston A, Lee, Timothy J et al.2020 · 15 citationsPhysical chemistry chemical physics : PCCP. 2020;22(23):12951-12958
Climate Metrics for C1-C4 Hydrofluorocarbons (HFCs).32392415 · Burkholder, James B, Marshall, Paul, Bera, Partha P et al.2020 · 11 citationsThe journal of physical chemistry. A. 2020;124(23):4793-4800
Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary Environments.32077700 · Hendrix, Josie, Bera, Partha P, Lee, Timothy J et al.2020 · 18 citationsThe journal of physical chemistry. A. 2020;124(10):2001-2013
Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers.31860305 · Bera, Partha P, Huang, Xinchuan, Lee, Timothy J2020 · 6 citationsThe journal of physical chemistry. A. 2020;124(2):362-370
Geckos Race Across the Water's Surface Using Multiple Mechanisms.30528580 · Nirody, Jasmine A, Jinn, Judy, Libby, Thomas et al.2019 · 45 citationsCurrent biology : CB. 2018;28(24):4046-4051.e2
The Need for Laboratory Measurements and Ab Initio Studies to Aid Understanding of Exoplanetary Atmospheres1905.07064v1 · Jonathan J. Fortney, Tyler D. Robinson, Shawn Domagal-Goldman et al.2019 · 24 citationsarXiv
Characterization of Azirine and Its Structural Isomers.30350988 · Dickerson, Claire E, Bera, Partha P, Lee, Timothy J2018 · 12 citationsThe journal of physical chemistry. A. 2018;122(45):8898-8904
Anharmonicity and the infrared emission spectrum of highly excited PAHs1809.09868v1 · Tao Chen, Cameron Mackie, Alessandra Candian et al.2018 · 27 citationsarXiv
Fully anharmonic infrared cascade spectra of polycyclic aromatic hydrocarbons1810.01975v1 · Cameron J. Mackie, Tao Chen, Alessandra Candian et al.2018 · 66 citationsC. J. Mackie, T. Chen, A. Candian, T. J. Lee, and A. G. G. M. Tielens, The Journal of Chemical Physics 149, 134302 (2018)
Rovibrational analysis of c-SiC2H2: Further evidence for out-of-plane bending issues in correlated methods.30007394 · Fortenberry, Ryan C, Novak, Carlie M, Lee, Timothy J2018 · 12 citationsThe Journal of chemical physics. 2018;149(2):024303
Toward the laboratory identification of the not-so-simple NS2 neutral and anion isomers.28830189 · Fortenberry, Ryan C, Thackston, Russell, Francisco, Joseph S et al.2018 · 7 citationsThe Journal of chemical physics. 2017;147(7):074303
Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends.29246071 · Fortenberry, Ryan C, Lee, Timothy J, Layfield, Joshua P2018 · 25 citationsThe Journal of chemical physics. 2017;147(22):221101
Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2.29522337 · Fortenberry, Ryan C, Novak, Carlie M, Layfield, Joshua P et al.2018 · 41 citationsJournal of chemical theory and computation. 2018;14(4):2155-2164
Quantum Chemical Rovibrational Analysis of the HOSO Radical.28972756 · Fortenberry, Ryan C, Francisco, Joseph S, Lee, Timothy J2018 · 15 citationsThe journal of physical chemistry. A. 2017;121(42):8108-8114
Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN+, and CNC.28812071 · Fortenberry, Ryan C, Lee, Timothy J, Huang, Xinchuan2018 · 6 citationsPhysical chemistry chemical physics : PCCP. 2017;19(34):22860-22869
The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs.29242883 · Mackie, Cameron J, Candian, Alessandra, Huang, Xinchuan et al.2018 · 83 citationsPhysical chemistry chemical physics : PCCP. 2018;20(2):1189-1197
Excited State Trends in Bidirectionally Expanded Closed-Shell PAH and PANH Anions.27585793 · Fortenberry, Ryan C, Moore, Megan M, Lee, Timothy J2018 · 11 citationsThe journal of physical chemistry. A. 2016;120(37):7327-34
Quantum Chemical Analysis of the CO-HNN+ Proton-Bound Complex.27643412 · Fortenberry, Ryan C, Lee, Timothy J, Francisco, Joseph S2018 · 13 citationsThe journal of physical chemistry. A. 2016;120(39):7745-7752
Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH3:H2O Molecular Ices Containing Purine.28708419 · Bera, Partha P, Stein, Tamar, Head-Gordon, Martin et al.2017 · 34 citationsAstrobiology. 2017;17(8):771-785
The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene.27586928 · Mackie, Cameron J, Candian, Alessandra, Huang, Xinchuan et al.2017 · 80 citationsThe Journal of chemical physics. 2016;145(8):084313
Mechanisms for the formation of thymine under astrophysical conditions and implications for the origin of life.27083722 · Bera, Partha P, Nuevo, Michel, Materese, Christopher K et al.2016 · 29 citationsThe Journal of chemical physics. 2016;144(14):144308
High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3 {\mu}m region: Role of periphery1609.09325v1 · Elena Maltseva, Annemieke Petrignani, Alessandra Candian et al.2016 · 0 citationsarXiv
Characterization of the Azirinyl Cation and Its Isomers.26840658 · Kokkila Schumacher, Sara I L, Bera, Partha P, Lee, Timothy J2016 · 15 citationsThe journal of physical chemistry. A. 2016;120(8):1275-82
ExoMol molecular line lists - XIV: The rotation-vibration spectrum of hot SO$_2$1603.04065v1 · Daniel S. Underwood, Jonathan Tennyson, Sergei N. Yurchenko et al.2016 · 200 citationsMNRAS, 459, 3890-3899 (2016)on Valency
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